TY - JOUR
T1 - Hydrophobic hydration
T2 - Inhomogeneous water structure near nonpolar molecular solutes
AU - Garde, Shekhar
AU - Hummer, Gerhard
AU - García, Angel E.
AU - Pratt, Lawrence R.
AU - Paulaitis, Michael E.
PY - 1996
Y1 - 1996
N2 - A potential of mean force (PMF) expansion is used to predict the water structure near nonpolar solutes having different shapes and molecular conformations. The decomposition of [Formula Presented]-particle PMFs into pair and triplet contributions describes well the hydration of those solutes consisting of nonbonded clusters, but not covalently bonded molecules. Alternative proximity approximations are devised based on the local dependence of the water structure on solute shape and excluded volume. Accurate predictions obtained using these proximity approximations demonstrate that water organization is only locally sensitive to structural details of nonpolar solutes.
AB - A potential of mean force (PMF) expansion is used to predict the water structure near nonpolar solutes having different shapes and molecular conformations. The decomposition of [Formula Presented]-particle PMFs into pair and triplet contributions describes well the hydration of those solutes consisting of nonbonded clusters, but not covalently bonded molecules. Alternative proximity approximations are devised based on the local dependence of the water structure on solute shape and excluded volume. Accurate predictions obtained using these proximity approximations demonstrate that water organization is only locally sensitive to structural details of nonpolar solutes.
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U2 - 10.1103/PhysRevE.53.R4310
DO - 10.1103/PhysRevE.53.R4310
M3 - Article
AN - SCOPUS:0001620253
SN - 1063-651X
VL - 53
SP - R4310-R4313
JO - Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
JF - Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
IS - 5
ER -